Greg Landrum 3f08f58208 add close() method to writers

2010-07-28 04:29:58 +00:00

..

test_data

properly handle quoted NOT atom lists

2010-06-04 10:06:50 +00:00

testExecs

initial import

2006-05-06 22:20:08 +00:00

CMakeLists.txt

get this building on the mac again

2010-06-10 05:43:20 +00:00

FileParsers.h

make kekulization optional for mol file writing; fix and test issue 2692246

2009-03-18 18:55:46 +00:00

FileParserUtils.h

further leak stoppage

2010-06-09 18:30:22 +00:00

ForwardSDMolSupplier.cpp

oops, need this too

2009-05-14 18:27:25 +00:00

Jamfile

remove vflib from Jamfiles

2009-06-29 11:47:38 +00:00

mol1.cdxml

initial import

2006-05-06 22:20:08 +00:00

Mol2FileParser.cpp

fix issue 2727976

2009-04-03 09:11:43 +00:00

mol.py

initial import

2006-05-06 22:20:08 +00:00

MolFileParser.cpp

further leak stoppage

2010-06-09 18:30:22 +00:00

MolFileStereochem.cpp

fix issue 3009836; partial fix for issue 3009911

2010-06-01 17:54:49 +00:00

MolFileStereochem.h

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

MolFileWriter.cpp

improvements to query writing to mol files

2010-06-05 13:44:08 +00:00

MolSupplier.h

add the ForwardSDMolSupplier to allow use of gzipped sd files;

2009-05-14 18:07:57 +00:00

MolWriters.h

add close() method to writers

2010-07-28 04:29:58 +00:00

SDMolSupplier.cpp

add the ForwardSDMolSupplier to allow use of gzipped sd files;

2009-05-14 18:07:57 +00:00

SDWriter.cpp

add close() method to writers

2010-07-28 04:29:58 +00:00

SmilesMolSupplier.cpp

fix another boundary case connected with issue 2632960

2009-03-04 13:43:22 +00:00

SmilesWriter.cpp

allow _Names to be left out of Smiles writer output (sf.net feature request 2039278)

2008-08-12 19:25:38 +00:00

TDTMolSupplier.cpp

support taking streams in ctors for suppliers

2008-07-07 05:29:54 +00:00

TDTWriter.cpp

add close() method to writers

2010-07-28 04:29:58 +00:00

test1.cpp

cleanup work on file parsers code; add v3K rxn support

2010-06-03 06:59:48 +00:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

testMol2ToMol.cpp

fix issue 2727976

2009-04-03 09:11:43 +00:00

testMolSupplier.cpp

turn off the compressed suppliers by default since they don't work on windows

2009-06-20 05:53:37 +00:00

testMolWriter.cpp

add close() method to writers

2010-07-28 04:29:58 +00:00

testTpls.cpp

further work on the TPL reader/writer

2007-03-04 16:22:11 +00:00

TplFileParser.cpp

cleanup work on file parsers code; add v3K rxn support

2010-06-03 06:59:48 +00:00

TplFileWriter.cpp

Modify suppliers and parsers so that they don't throw

2008-04-09 03:33:49 +00:00